REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mv0_1_B DATA FIRST_RESID 402 DATA SEQUENCE GRLDLPPGFM FKVQAQHDYT ATDTDELQLK AGDVVLVIPF QNPEEQDEGW DATA SEQUENCE LMGVKESDWN QHKKLEKCRG VFPENFTERV P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 402 G HA2 0.000 nan 3.960 nan 0.000 0.244 402 G HA3 0.000 3.875 3.960 -0.142 0.000 0.244 402 G C 0.000 174.860 174.900 -0.067 0.000 0.946 402 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 403 R N -0.439 120.012 120.500 -0.081 0.000 2.828 403 R HA -0.108 4.238 4.340 0.010 0.000 0.270 403 R C -0.979 175.233 176.300 -0.147 0.000 1.244 403 R CA -0.011 56.046 56.100 -0.072 0.000 1.143 403 R CB 0.021 30.277 30.300 -0.073 0.000 1.128 403 R HN -0.073 8.129 8.270 -0.113 0.000 0.587 404 L N -6.871 114.240 121.223 -0.187 0.000 2.663 404 L HA 0.395 4.656 4.340 -0.131 0.000 0.218 404 L C -0.078 176.691 176.870 -0.169 0.000 1.043 404 L CA 0.427 55.180 54.840 -0.144 0.000 0.876 404 L CB 1.183 43.199 42.059 -0.073 0.000 1.263 404 L HN 0.254 8.316 8.230 -0.279 0.000 0.486 405 D N -0.012 120.216 120.400 -0.288 0.000 2.228 405 D HA 0.211 4.796 4.640 -0.092 0.000 0.247 405 D C -1.349 174.825 176.300 -0.209 0.000 0.995 405 D CA -0.963 52.917 54.000 -0.199 0.000 0.903 405 D CB 2.425 43.172 40.800 -0.089 0.000 1.205 405 D HN -0.213 7.869 8.370 -0.480 0.000 0.459 406 L N -1.658 119.576 121.223 0.019 0.000 2.421 406 L HA 0.417 5.003 4.340 0.411 0.000 0.263 406 L C -1.871 175.038 176.870 0.065 0.000 1.122 406 L CA -2.370 52.553 54.840 0.138 0.000 0.804 406 L CB 0.605 42.738 42.059 0.123 0.000 1.150 406 L HN 0.024 8.268 8.230 0.025 0.000 0.457 407 P HA 0.426 4.912 4.420 0.110 0.000 0.281 407 P C -2.328 174.982 177.300 0.017 0.000 1.252 407 P CA -1.826 61.259 63.100 -0.025 0.000 0.778 407 P CB -0.260 31.320 31.700 -0.200 0.000 0.895 408 P HA 0.028 4.495 4.420 0.078 0.000 0.279 408 P C 0.491 177.824 177.300 0.054 0.000 1.239 408 P CA -0.074 63.064 63.100 0.063 0.000 0.789 408 P CB 0.136 31.870 31.700 0.056 0.000 0.933 409 G N 2.274 111.110 108.800 0.060 0.000 2.284 409 G HA2 -0.351 3.617 3.960 0.013 0.000 0.247 409 G HA3 -0.351 3.612 3.960 0.005 0.000 0.247 409 G C -0.200 174.695 174.900 -0.008 0.000 1.012 409 G CA -0.434 44.678 45.100 0.020 0.000 0.618 409 G HN 0.301 8.635 8.290 0.074 0.000 0.521 410 F N 1.275 121.149 119.950 -0.127 0.000 2.628 410 F HA -0.418 4.068 4.527 -0.241 -0.104 0.362 410 F C -0.877 174.833 175.800 -0.150 0.000 1.106 410 F CA 1.878 59.763 58.000 -0.191 0.000 1.333 410 F CB 0.656 39.522 39.000 -0.225 0.000 0.996 410 F HN -0.770 7.526 8.300 0.164 0.103 0.608 411 M N 5.432 124.269 119.600 -1.271 0.000 2.961 411 M HA 0.017 4.152 4.480 -0.574 0.000 0.224 411 M C -0.492 175.033 176.300 -1.291 0.000 1.418 411 M CA 2.202 56.900 55.300 -1.004 0.000 1.341 411 M CB 1.872 34.007 32.600 -0.776 0.000 1.087 411 M HN 0.987 8.421 8.290 -1.246 0.109 0.554 412 F N -7.732 111.507 119.950 -1.185 0.000 2.985 412 F HA 0.478 4.739 4.527 -0.443 0.000 0.322 412 F C -2.470 173.326 175.800 -0.007 0.000 1.187 412 F CA -2.178 55.510 58.000 -0.521 0.000 0.910 412 F CB 1.836 40.714 39.000 -0.203 0.000 1.411 412 F HN -0.766 6.505 8.300 -1.716 0.000 0.492 413 K N 0.447 121.144 120.400 0.496 0.000 2.123 413 K HA 0.604 5.225 4.320 0.299 -0.122 0.259 413 K C -1.503 175.316 176.600 0.365 0.000 0.960 413 K CA -1.309 55.206 56.287 0.380 0.000 0.872 413 K CB 3.098 35.813 32.500 0.358 0.000 1.079 413 K HN 0.307 8.868 8.250 0.518 0.000 0.440 414 V N -0.870 119.187 119.914 0.238 0.000 3.126 414 V HA 0.821 5.223 4.120 0.238 -0.139 0.314 414 V C -2.713 173.456 176.094 0.125 0.000 1.138 414 V CA -3.475 58.956 62.300 0.219 0.000 1.034 414 V CB 4.055 36.047 31.823 0.281 0.000 1.075 414 V HN 1.238 9.393 8.190 0.156 0.129 0.442 415 Q N 0.955 120.816 119.800 0.102 0.000 2.323 415 Q HA 0.772 5.357 4.340 0.056 -0.212 0.271 415 Q C -1.583 174.428 176.000 0.017 0.000 1.048 415 Q CA -1.882 53.953 55.803 0.053 0.000 0.792 415 Q CB 4.595 33.352 28.738 0.033 0.000 1.280 415 Q HN 1.104 9.307 8.270 0.112 0.134 0.441 416 A N 5.898 128.720 122.820 0.003 0.000 2.332 416 A HA 0.085 4.298 4.320 -0.178 0.000 0.258 416 A C -1.020 176.426 177.584 -0.229 0.000 1.087 416 A CA -0.332 51.632 52.037 -0.121 0.000 0.802 416 A CB 1.286 20.317 19.000 0.051 0.000 1.042 416 A HN 0.535 8.591 8.150 0.035 0.115 0.489 417 Q N -1.383 118.146 119.800 -0.451 0.000 2.140 417 Q HA 0.186 4.352 4.340 -0.290 0.000 0.227 417 Q C -0.711 174.915 176.000 -0.625 0.000 0.798 417 Q CA -0.262 55.299 55.803 -0.402 0.000 0.987 417 Q CB 1.937 30.501 28.738 -0.291 0.000 1.161 417 Q HN 0.002 7.790 8.270 -0.804 0.000 0.480 418 H N -0.834 117.933 119.070 -0.505 0.000 2.960 418 H HA 0.223 4.764 4.556 -0.025 0.000 0.338 418 H C -1.809 173.690 175.328 0.285 0.000 1.261 418 H CA -1.537 54.444 56.048 -0.113 0.000 1.136 418 H CB 3.964 33.723 29.762 -0.004 0.000 1.875 418 H HN -0.361 7.443 8.280 -0.793 0.000 0.550 419 D N -1.001 119.707 120.400 0.514 0.000 2.460 419 D HA 0.032 5.126 4.640 0.458 -0.180 0.232 419 D C -1.441 175.126 176.300 0.445 0.000 1.079 419 D CA -0.343 53.914 54.000 0.429 0.000 0.864 419 D CB -0.671 40.265 40.800 0.228 0.000 1.048 419 D HN 0.160 8.803 8.370 0.456 0.000 0.523 420 Y N 4.797 125.253 120.300 0.260 0.000 2.388 420 Y HA 0.246 4.844 4.550 0.080 0.000 0.328 420 Y C -1.864 174.047 175.900 0.018 0.000 0.963 420 Y CA -1.621 56.490 58.100 0.019 0.000 1.240 420 Y CB 1.521 39.720 38.460 -0.435 0.000 1.118 420 Y HN -0.032 8.488 8.280 0.551 0.091 0.484 421 T N 11.521 125.857 114.554 -0.364 0.000 2.738 421 T HA -0.064 4.088 4.350 -0.329 0.000 0.293 421 T C -1.475 172.796 174.700 -0.715 0.000 0.913 421 T CA 1.682 63.538 62.100 -0.406 0.000 1.103 421 T CB 0.359 69.132 68.868 -0.157 0.000 0.880 421 T HN 0.381 8.549 8.240 -0.121 0.000 0.526 422 A N 8.103 130.496 122.820 -0.711 0.000 2.273 422 A HA 0.256 4.288 4.320 -0.480 0.000 0.315 422 A C -1.125 176.347 177.584 -0.187 0.000 1.256 422 A CA -0.966 50.766 52.037 -0.509 0.000 0.851 422 A CB 1.431 20.203 19.000 -0.379 0.000 1.172 422 A HN 0.146 7.988 8.150 -0.513 0.000 0.508 423 T N 1.036 115.519 114.554 -0.118 0.000 3.053 423 T HA 0.227 4.544 4.350 -0.055 0.000 0.363 423 T C -1.310 173.369 174.700 -0.036 0.000 1.239 423 T CA -0.790 61.272 62.100 -0.063 0.000 1.071 423 T CB -0.471 68.363 68.868 -0.057 0.000 1.089 423 T HN 0.117 8.289 8.240 -0.112 0.000 0.527 424 D N 3.939 124.326 120.400 -0.022 0.000 2.798 424 D HA 0.136 4.764 4.640 -0.020 0.000 0.308 424 D C -0.024 176.272 176.300 -0.006 0.000 1.187 424 D CA -0.668 53.324 54.000 -0.015 0.000 1.033 424 D CB 1.581 42.374 40.800 -0.011 0.000 1.445 424 D HN -0.142 8.218 8.370 -0.018 0.000 0.550 425 T N -0.823 113.727 114.554 -0.006 0.000 3.100 425 T HA 0.022 4.371 4.350 -0.001 0.000 0.253 425 T C -0.559 174.145 174.700 0.007 0.000 1.118 425 T CA 0.661 62.760 62.100 -0.002 0.000 1.058 425 T CB 0.319 69.183 68.868 -0.006 0.000 0.953 425 T HN 0.069 8.303 8.240 -0.011 0.000 0.515 426 D N -2.257 118.151 120.400 0.014 0.000 3.285 426 D HA 0.104 4.762 4.640 0.031 0.000 0.314 426 D C -1.795 174.537 176.300 0.053 0.000 1.601 426 D CA -0.147 53.871 54.000 0.030 0.000 0.772 426 D CB 0.598 41.414 40.800 0.027 0.000 1.312 426 D HN -0.417 7.904 8.370 0.011 0.056 0.550 427 E N -0.181 120.051 120.200 0.052 0.000 2.280 427 E HA 0.153 4.573 4.350 0.117 0.000 0.261 427 E C -1.298 175.372 176.600 0.117 0.000 1.088 427 E CA -1.069 55.386 56.400 0.091 0.000 0.915 427 E CB 1.455 31.192 29.700 0.061 0.000 1.141 427 E HN -0.479 7.901 8.360 0.032 0.000 0.433 428 L N 0.976 122.318 121.223 0.197 0.000 2.372 428 L HA 0.332 4.741 4.340 0.114 0.000 0.273 428 L C -1.947 175.033 176.870 0.183 0.000 0.989 428 L CA -1.614 53.338 54.840 0.187 0.000 0.841 428 L CB 1.796 43.998 42.059 0.239 0.000 1.225 428 L HN -0.234 8.170 8.230 0.290 0.000 0.414 429 Q N 3.435 123.278 119.800 0.072 0.000 2.304 429 Q HA 0.015 4.294 4.340 -0.100 0.000 0.260 429 Q C -1.140 174.925 176.000 0.109 0.000 0.965 429 Q CA 0.310 56.120 55.803 0.012 0.000 0.898 429 Q CB 0.771 29.494 28.738 -0.025 0.000 1.196 429 Q HN 0.105 8.407 8.270 0.053 0.000 0.402 430 L N 5.819 127.147 121.223 0.174 0.000 2.381 430 L HA 0.373 4.866 4.340 0.255 0.000 0.268 430 L C -1.539 175.540 176.870 0.347 0.000 0.997 430 L CA -1.771 53.272 54.840 0.338 0.000 0.818 430 L CB 3.450 45.882 42.059 0.621 0.000 1.310 430 L HN 0.254 8.541 8.230 0.095 0.000 0.416 431 K N 0.980 121.549 120.400 0.283 0.000 2.463 431 K HA 0.161 4.626 4.320 0.241 0.000 0.255 431 K C -1.583 175.112 176.600 0.159 0.000 0.942 431 K CA -1.890 54.521 56.287 0.207 0.000 0.814 431 K CB 1.851 34.422 32.500 0.118 0.000 1.122 431 K HN 0.114 8.508 8.250 0.240 0.000 0.425 432 A N 4.453 127.356 122.820 0.138 0.000 2.520 432 A HA -0.284 4.040 4.320 -0.071 -0.047 0.279 432 A C 0.876 178.450 177.584 -0.016 0.000 1.031 432 A CA 1.849 53.888 52.037 0.003 0.000 0.943 432 A CB -1.125 17.860 19.000 -0.026 0.000 0.899 432 A HN 0.396 8.704 8.150 0.192 -0.043 0.508 433 G N 0.379 109.157 108.800 -0.037 0.000 2.526 433 G HA2 -0.388 3.636 3.960 -0.039 0.000 0.225 433 G HA3 -0.388 3.559 3.960 -0.022 0.000 0.225 433 G C -2.008 172.902 174.900 0.017 0.000 1.120 433 G CA -0.244 44.843 45.100 -0.022 0.000 0.904 433 G HN 0.122 8.247 8.290 -0.068 0.124 0.498 434 D N -1.701 118.722 120.400 0.037 0.000 2.392 434 D HA 0.358 5.028 4.640 0.051 0.000 0.246 434 D C -1.363 174.968 176.300 0.052 0.000 1.013 434 D CA -1.891 52.145 54.000 0.059 0.000 0.993 434 D CB 3.119 43.980 40.800 0.102 0.000 1.219 434 D HN -0.461 7.991 8.370 0.030 -0.064 0.538 435 V N -1.808 118.138 119.914 0.053 0.000 2.487 435 V HA 0.741 5.071 4.120 0.062 -0.173 0.298 435 V C -1.655 174.462 176.094 0.039 0.000 1.028 435 V CA -2.234 60.102 62.300 0.060 0.000 0.860 435 V CB 1.952 33.822 31.823 0.078 0.000 0.991 435 V HN 0.173 8.396 8.190 0.055 0.000 0.427 436 V N 4.587 124.503 119.914 0.004 0.000 3.007 436 V HA 0.685 4.902 4.120 -0.068 -0.138 0.311 436 V C -1.637 174.423 176.094 -0.058 0.000 1.120 436 V CA -1.944 60.293 62.300 -0.105 0.000 0.980 436 V CB 4.511 36.118 31.823 -0.360 0.000 1.033 436 V HN 0.761 8.859 8.190 0.031 0.110 0.429 437 L N 1.508 122.676 121.223 -0.092 0.000 2.313 437 L HA 0.731 5.256 4.340 0.087 -0.132 0.283 437 L C -0.399 176.383 176.870 -0.147 0.000 1.013 437 L CA -1.628 53.201 54.840 -0.018 0.000 0.816 437 L CB 1.032 43.053 42.059 -0.064 0.000 1.236 437 L HN 1.238 9.255 8.230 -0.136 0.132 0.419 438 V N 5.019 124.738 119.914 -0.324 0.000 2.439 438 V HA -0.096 3.901 4.120 -0.205 0.000 0.271 438 V C -0.958 174.868 176.094 -0.447 0.000 1.040 438 V CA 0.971 62.984 62.300 -0.478 0.000 1.002 438 V CB 0.108 31.287 31.823 -1.072 0.000 1.000 438 V HN 1.003 8.831 8.190 -0.419 0.110 0.477 439 I N 2.849 123.264 120.570 -0.258 0.000 2.785 439 I HA 0.576 4.605 4.170 -0.236 0.000 0.302 439 I C -2.802 173.157 176.117 -0.264 0.000 1.069 439 I CA -4.256 56.921 61.300 -0.205 0.000 1.045 439 I CB 1.633 39.577 38.000 -0.093 0.000 1.236 439 I HN -0.200 7.909 8.210 -0.168 0.000 0.429 440 P HA 0.166 4.227 4.420 -0.600 0.000 0.276 440 P C -0.938 176.326 177.300 -0.061 0.000 1.264 440 P CA -0.479 62.449 63.100 -0.287 0.000 0.769 440 P CB -0.582 31.043 31.700 -0.124 0.000 0.840 441 F N 3.495 123.443 119.950 -0.002 0.000 2.521 441 F HA -0.067 4.467 4.527 0.011 0.000 0.298 441 F C 0.769 176.570 175.800 0.001 0.000 1.289 441 F CA -1.981 56.023 58.000 0.007 0.000 1.315 441 F CB -0.781 38.227 39.000 0.013 0.000 1.257 441 F HN -0.202 7.380 8.300 -1.197 0.000 0.541 442 Q N -0.703 119.251 119.800 0.256 0.000 2.451 442 Q HA -0.193 4.221 4.340 0.122 0.000 0.206 442 Q C -0.842 175.160 176.000 0.002 0.000 0.947 442 Q CA 1.001 56.867 55.803 0.105 0.000 0.937 442 Q CB 0.410 29.177 28.738 0.049 0.000 1.025 442 Q HN 0.371 8.773 8.270 0.219 0.000 0.511 443 N N -2.614 115.983 118.700 -0.171 0.000 4.455 443 N HA 0.067 4.651 4.740 -0.259 0.000 0.204 443 N C -2.477 172.364 175.510 -1.116 0.000 1.182 443 N CA -0.821 51.981 53.050 -0.413 0.000 0.916 443 N CB 1.201 39.548 38.487 -0.234 0.000 1.543 443 N HN -0.577 7.625 8.380 -0.194 0.061 0.536 444 P HA 0.201 3.624 4.420 -1.661 0.000 0.229 444 P C -0.759 176.261 177.300 -0.467 0.000 1.160 444 P CA 1.197 63.743 63.100 -0.923 0.000 0.777 444 P CB 0.321 31.825 31.700 -0.327 0.000 0.814 445 E N -4.137 115.857 120.200 -0.343 0.000 2.274 445 E HA -0.178 4.080 4.350 -0.153 0.000 0.194 445 E C 0.759 177.252 176.600 -0.177 0.000 0.996 445 E CA 1.769 58.052 56.400 -0.196 0.000 0.840 445 E CB -0.344 29.272 29.700 -0.141 0.000 0.772 445 E HN 0.227 8.341 8.360 -0.347 0.038 0.491 446 E N -2.931 117.126 120.200 -0.239 0.000 2.250 446 E HA -0.019 4.270 4.350 -0.101 0.000 0.192 446 E C 0.405 176.953 176.600 -0.086 0.000 0.986 446 E CA 0.201 56.515 56.400 -0.142 0.000 0.849 446 E CB 0.443 30.075 29.700 -0.113 0.000 0.797 446 E HN -0.766 7.234 8.360 -0.368 0.140 0.482 447 Q N 0.375 120.095 119.800 -0.134 0.000 2.286 447 Q HA -0.196 4.261 4.340 0.194 0.000 0.290 447 Q C -0.964 175.061 176.000 0.041 0.000 1.049 447 Q CA 0.776 56.624 55.803 0.075 0.000 0.923 447 Q CB 0.440 29.315 28.738 0.228 0.000 1.183 447 Q HN -0.612 7.328 8.270 -0.378 0.103 0.383 448 D N 4.529 124.971 120.400 0.070 0.000 2.312 448 D HA 0.020 4.648 4.640 -0.020 0.000 0.248 448 D C 0.203 176.565 176.300 0.105 0.000 1.086 448 D CA -1.287 52.727 54.000 0.022 0.000 0.948 448 D CB 2.093 42.842 40.800 -0.086 0.000 1.162 448 D HN -0.238 8.200 8.370 0.114 0.000 0.446 449 E N 2.578 122.828 120.200 0.084 0.000 2.220 449 E HA -0.169 4.243 4.350 0.102 0.000 0.272 449 E C -0.249 176.520 176.600 0.281 0.000 1.099 449 E CA 0.992 57.467 56.400 0.126 0.000 0.907 449 E CB -0.686 29.056 29.700 0.070 0.000 1.022 449 E HN 0.354 8.725 8.360 0.020 0.000 0.428 450 G N 3.615 112.539 108.800 0.207 0.000 2.194 450 G HA2 -0.306 3.636 3.960 -0.030 0.000 0.236 450 G HA3 -0.306 3.732 3.960 0.130 0.000 0.236 450 G C -1.653 173.193 174.900 -0.092 0.000 0.987 450 G CA -0.059 45.096 45.100 0.092 0.000 0.635 450 G HN 0.136 8.498 8.290 0.120 0.000 0.520 451 W N -1.318 119.886 121.300 -0.161 0.000 2.936 451 W HA 0.568 5.123 4.660 -0.390 -0.129 0.338 451 W C -1.437 174.947 176.519 -0.224 0.000 1.121 451 W CA -1.443 55.748 57.345 -0.257 0.000 1.209 451 W CB 1.920 31.266 29.460 -0.190 0.000 1.420 451 W HN -0.618 7.622 8.180 0.403 0.181 0.516 452 L N -4.302 116.793 121.223 -0.213 0.000 2.257 452 L HA 0.541 4.941 4.340 0.100 0.000 0.257 452 L C -1.220 175.701 176.870 0.085 0.000 1.033 452 L CA -1.827 52.962 54.840 -0.085 0.000 0.835 452 L CB 2.716 44.667 42.059 -0.180 0.000 1.398 452 L HN 0.690 8.526 8.230 -0.656 0.000 0.429 453 M N 0.834 120.545 119.600 0.184 0.000 2.108 453 M HA 0.537 5.388 4.480 0.320 -0.180 0.347 453 M C -0.919 175.551 176.300 0.283 0.000 1.326 453 M CA -0.058 55.395 55.300 0.255 0.000 1.126 453 M CB 0.803 33.528 32.600 0.209 0.000 1.606 453 M HN 0.394 8.747 8.290 0.106 0.000 0.462 454 G N 4.880 113.913 108.800 0.389 0.000 2.680 454 G HA2 0.812 4.880 3.960 0.014 0.000 0.290 454 G HA3 0.812 4.660 3.960 -0.186 0.000 0.290 454 G C -3.551 171.299 174.900 -0.085 0.000 1.355 454 G CA -1.198 43.937 45.100 0.059 0.000 0.903 454 G HN -0.272 8.300 8.290 0.470 0.000 0.474 455 V N -1.242 118.579 119.914 -0.156 0.000 2.735 455 V HA 0.349 4.432 4.120 -0.061 0.000 0.310 455 V C -1.703 174.329 176.094 -0.103 0.000 1.061 455 V CA -2.613 59.627 62.300 -0.101 0.000 0.913 455 V CB 4.309 36.081 31.823 -0.085 0.000 1.005 455 V HN 0.624 8.594 8.190 -0.186 0.108 0.428 456 K N 6.296 126.673 120.400 -0.038 0.000 2.138 456 K HA 0.186 4.639 4.320 -0.027 -0.149 0.251 456 K C 0.773 177.429 176.600 0.094 0.000 1.015 456 K CA 0.168 56.459 56.287 0.007 0.000 0.917 456 K CB 1.010 33.523 32.500 0.023 0.000 1.021 456 K HN -0.209 8.225 8.250 -0.015 -0.193 0.485 457 E N 2.742 123.018 120.200 0.126 0.000 2.085 457 E HA -0.415 4.153 4.350 0.363 0.000 0.194 457 E C 1.682 178.389 176.600 0.178 0.000 0.994 457 E CA 4.150 60.674 56.400 0.207 0.000 0.801 457 E CB -0.030 29.751 29.700 0.135 0.000 0.743 457 E HN 0.209 8.623 8.360 0.090 0.000 0.453 458 S N -0.982 114.782 115.700 0.107 0.000 2.368 458 S HA -0.310 4.199 4.470 0.065 0.000 0.225 458 S C 1.709 176.376 174.600 0.111 0.000 1.030 458 S CA 3.212 61.462 58.200 0.083 0.000 0.999 458 S CB -0.595 62.638 63.200 0.055 0.000 0.844 458 S HN 0.337 8.698 8.310 0.085 0.001 0.459 459 D N 0.509 120.978 120.400 0.115 0.000 2.178 459 D HA -0.248 4.445 4.640 0.089 0.000 0.201 459 D C 2.350 178.765 176.300 0.192 0.000 0.980 459 D CA 2.873 56.940 54.000 0.112 0.000 0.842 459 D CB -0.557 40.283 40.800 0.068 0.000 0.948 459 D HN -0.065 8.276 8.370 0.098 0.088 0.472 460 W N 1.132 122.436 121.300 0.007 0.000 2.318 460 W HA -0.415 4.262 4.660 0.028 0.000 0.313 460 W C 1.156 177.693 176.519 0.030 0.000 1.221 460 W CA 3.172 60.521 57.345 0.007 0.000 1.266 460 W CB -0.658 28.779 29.460 -0.040 0.000 1.150 460 W HN 0.038 8.286 8.180 0.318 0.123 0.496 461 N N -3.370 115.478 118.700 0.247 0.000 2.272 461 N HA -0.333 4.523 4.740 0.046 -0.089 0.185 461 N C 1.769 177.370 175.510 0.151 0.000 1.014 461 N CA 2.934 56.051 53.050 0.112 0.000 0.870 461 N CB -0.468 38.043 38.487 0.040 0.000 0.975 461 N HN -0.580 7.842 8.380 0.208 0.083 0.433 462 Q N -2.674 117.226 119.800 0.167 0.000 2.247 462 Q HA 0.144 4.550 4.340 0.110 0.000 0.205 462 Q C 0.823 176.916 176.000 0.156 0.000 0.896 462 Q CA -1.455 54.426 55.803 0.129 0.000 0.950 462 Q CB -1.240 27.548 28.738 0.082 0.000 1.054 462 Q HN -0.035 8.154 8.270 0.176 0.186 0.482 463 H N 2.157 121.298 119.070 0.119 0.000 2.496 463 H HA -0.401 4.194 4.556 0.065 0.000 0.296 463 H C 1.600 176.964 175.328 0.059 0.000 1.107 463 H CA 3.819 59.928 56.048 0.100 0.000 1.263 463 H CB -0.022 29.847 29.762 0.178 0.000 1.369 463 H HN 0.468 8.784 8.280 0.391 0.199 0.541 464 K N -1.434 119.002 120.400 0.060 0.000 2.152 464 K HA -0.237 4.008 4.320 -0.124 0.000 0.206 464 K C 1.240 177.784 176.600 -0.093 0.000 1.048 464 K CA 2.095 58.362 56.287 -0.034 0.000 0.933 464 K CB 0.125 32.669 32.500 0.073 0.000 0.721 464 K HN 0.118 8.455 8.250 0.213 0.041 0.447 465 K N -2.225 118.145 120.400 -0.050 0.000 3.123 465 K HA 0.247 4.530 4.320 -0.061 0.000 0.209 465 K C 0.146 176.726 176.600 -0.033 0.000 1.132 465 K CA -1.393 54.869 56.287 -0.041 0.000 0.992 465 K CB -0.145 32.349 32.500 -0.010 0.000 0.773 465 K HN 0.198 8.288 8.250 -0.006 0.157 0.458 466 L N -0.487 120.698 121.223 -0.064 0.000 2.129 466 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 466 L C 1.385 178.240 176.870 -0.025 0.000 1.087 466 L CA 3.707 58.525 54.840 -0.036 0.000 0.757 466 L CB -0.257 41.766 42.059 -0.060 0.000 0.896 466 L HN -0.489 7.570 8.230 -0.133 0.091 0.434 467 E N -2.750 117.428 120.200 -0.036 0.000 2.333 467 E HA -0.254 4.090 4.350 -0.010 0.000 0.198 467 E C 0.919 177.517 176.600 -0.004 0.000 1.007 467 E CA 2.451 58.840 56.400 -0.018 0.000 0.845 467 E CB -0.527 29.159 29.700 -0.023 0.000 0.766 467 E HN 0.439 8.747 8.360 -0.059 0.016 0.507 468 K N -5.162 115.236 120.400 -0.004 0.000 2.413 468 K HA 0.211 4.535 4.320 0.007 0.000 0.204 468 K C -0.160 176.447 176.600 0.013 0.000 1.041 468 K CA -0.658 55.632 56.287 0.005 0.000 1.082 468 K CB 0.607 33.108 32.500 0.002 0.000 0.871 468 K HN 0.292 8.342 8.250 -0.010 0.194 0.535 469 C N -0.819 118.490 119.300 0.014 0.000 3.230 469 C HA 0.113 4.589 4.460 0.026 0.000 0.300 469 C C -0.546 174.459 174.990 0.026 0.000 1.292 469 C CA -1.359 57.673 59.018 0.023 0.000 1.707 469 C CB 2.582 30.340 27.740 0.030 0.000 2.181 469 C HN 0.148 8.152 8.230 0.007 0.230 0.655 470 R N -0.260 120.255 120.500 0.025 0.000 2.784 470 R HA -0.216 4.143 4.340 0.032 0.000 0.266 470 R C -0.568 175.769 176.300 0.063 0.000 1.044 470 R CA 1.405 57.529 56.100 0.040 0.000 1.151 470 R CB 0.396 30.722 30.300 0.043 0.000 1.037 470 R HN -0.470 7.811 8.270 0.019 0.000 0.478 471 G N -2.947 105.911 108.800 0.097 0.000 2.548 471 G HA2 0.311 4.566 3.960 0.112 0.000 0.301 471 G HA3 0.311 4.467 3.960 0.130 -0.118 0.301 471 G C -3.004 172.032 174.900 0.227 0.000 1.349 471 G CA -0.071 45.110 45.100 0.136 0.000 0.792 471 G HN -0.382 7.971 8.290 0.106 0.000 0.481 472 V N -0.657 119.422 119.914 0.274 0.000 2.680 472 V HA 0.905 5.458 4.120 0.429 -0.175 0.309 472 V C -1.712 174.725 176.094 0.572 0.000 1.052 472 V CA -2.153 60.372 62.300 0.375 0.000 0.908 472 V CB 3.614 35.569 31.823 0.221 0.000 1.001 472 V HN -0.286 8.103 8.190 0.232 -0.060 0.431 473 F N 0.611 120.761 119.950 0.332 0.000 2.631 473 F HA 0.645 5.450 4.527 0.464 0.000 0.308 473 F C -3.368 172.499 175.800 0.111 0.000 1.097 473 F CA -3.549 54.633 58.000 0.304 0.000 0.952 473 F CB 1.998 41.110 39.000 0.187 0.000 1.307 473 F HN 0.705 9.252 8.300 0.413 0.000 0.450 474 P HA 0.277 4.070 4.420 -1.370 -0.195 0.281 474 P C 0.087 177.053 177.300 -0.557 0.000 1.286 474 P CA -0.740 61.586 63.100 -1.290 0.000 0.772 474 P CB 0.176 30.530 31.700 -2.243 0.000 0.862 475 E N 7.033 126.890 120.200 -0.571 0.000 2.204 475 E HA -0.264 3.994 4.350 -0.152 0.000 0.194 475 E C 1.619 178.146 176.600 -0.121 0.000 0.989 475 E CA 2.476 58.709 56.400 -0.277 0.000 0.824 475 E CB 0.227 29.776 29.700 -0.252 0.000 0.756 475 E HN 0.010 7.998 8.360 -0.620 0.000 0.477 476 N N -0.715 117.858 118.700 -0.212 0.000 2.550 476 N HA -0.126 4.559 4.740 -0.092 0.000 0.186 476 N C 0.231 175.694 175.510 -0.077 0.000 1.110 476 N CA 2.124 55.090 53.050 -0.140 0.000 0.912 476 N CB -0.176 38.203 38.487 -0.179 0.000 0.968 476 N HN -0.486 7.661 8.380 -0.359 0.017 0.448 477 F N -1.392 118.405 119.950 -0.255 0.000 2.682 477 F HA 0.338 4.787 4.527 -0.130 0.000 0.308 477 F C -2.123 173.690 175.800 0.022 0.000 1.093 477 F CA -1.290 56.615 58.000 -0.159 0.000 1.244 477 F CB 1.590 40.401 39.000 -0.315 0.000 1.052 477 F HN -0.359 7.729 8.300 -0.006 0.208 0.573 478 T N -2.183 112.387 114.554 0.028 0.000 2.858 478 T HA 0.290 4.515 4.350 -0.207 0.000 0.285 478 T C -1.330 173.391 174.700 0.036 0.000 1.052 478 T CA -1.992 60.122 62.100 0.024 0.000 1.009 478 T CB 2.708 71.794 68.868 0.362 0.000 1.241 478 T HN -0.555 7.556 8.240 0.089 0.182 0.542 479 E N 0.264 120.496 120.200 0.053 0.000 2.266 479 E HA 0.267 4.639 4.350 0.036 0.000 0.268 479 E C -1.280 175.379 176.600 0.097 0.000 0.879 479 E CA -2.420 54.007 56.400 0.045 0.000 0.762 479 E CB 3.698 33.396 29.700 -0.003 0.000 1.199 479 E HN 0.771 9.036 8.360 0.060 0.131 0.422 480 R N 2.772 123.314 120.500 0.070 0.000 2.490 480 R HA -0.086 4.386 4.340 0.220 0.000 0.280 480 R C -0.792 175.524 176.300 0.027 0.000 1.077 480 R CA 0.662 56.802 56.100 0.066 0.000 1.065 480 R CB 0.813 31.038 30.300 -0.124 0.000 1.003 480 R HN 0.381 8.667 8.270 0.027 0.000 0.470 481 V N 4.530 124.495 119.914 0.085 0.000 2.378 481 V HA 0.450 4.588 4.120 0.030 0.000 0.288 481 V C -2.078 174.049 176.094 0.054 0.000 1.016 481 V CA -3.193 59.150 62.300 0.071 0.000 0.840 481 V CB 2.388 34.281 31.823 0.117 0.000 0.994 481 V HN 0.561 8.784 8.190 0.200 0.087 0.431 482 P HA 0.000 4.399 4.420 -0.034 0.000 0.000 482 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 482 P CB 0.000 31.680 31.700 -0.033 0.000 0.000